Molecule

Odiline; 4ξ,5-Dihydro

AlkaPlorer ID: AK015107

Synonym: Hymenine

IUPAC Name: 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one

SMILES: N=C1NC=C(C2CCNC(=O)C3=C2C(Br)=C(Br)N3)N1

InChI: InChI=1S/C11H11Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h3-4,18H,1-2H2,(H,15,19)(H3,14,16,17)

InChIKey: MRMGABUTBNWSLA-UHFFFAOYSA-N

PubChem CID: 9930243

CAS: 154569-13-8

LOTUS: LTS0063859

NPASS: NPC469976

COCONUT: CNP0405975

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Hymeniacidon	Halichondriidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota
Stylissa massa	Stylissa	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Hymeniacidon	Halichondriidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota

Molecule Weight: 389.051

TPSA？: 100.32

MolLogP？: 1.94077

Number of H-Donors: 5

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Caco-2	IC50	10000.0	nM	10.1021/jm0102856
Homo sapiens	Dual specificity mitogen-activated protein kinase kinase 1	IC50	6.0	nM	10.1016/j.ejmech.2013.03.029
Homo sapiens	Dual specificity mitogen-activated protein kinase kinase 1	IC50	2500.0	nM	10.1021/jm0102856
Homo sapiens	LoVo	IC50	10000.0	nM	10.1021/jm0102856
Homo sapiens	MAP kinase ERK2	IC50	1288.0	nM	10.1021/jm0102856
Homo sapiens	Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)	IC50	1288.0	nM	10.1021/jm0102856
Mus musculus	Mus musculus	Activity	120.0	%	10.1016/j.ejmech.2021.113445
Rattus norvegicus	Rattus norvegicus	Inhibition	90.0	%	10.1016/j.ejmech.2021.113445